3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione

C25H15ClFNO4S — CID 59240797

IUPAC3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
SMILESO=c1oc2c(c(O)c1Sc1cccc(Cl)c1)c(=O)n(Cc1ccc(F)cc1)c1ccccc21
InChIInChI=1S/C25H15ClFNO4S/c26-15-4-3-5-17(12-15)33-23-21(29)20-22(32-25(23)31)18-6-1-2-7-19(18)28(24(20)30)13-14-8-10-16(27)11-9-14/h1-12,29H,13H2
InChIKeyHTNWHBGFQBVVLU-UHFFFAOYSA-N
MW479.92 g/mol
LogP5.81
Rot. Bonds4

About 3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione

3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59240797) has the molecular formula C25H15ClFNO4S and a molecular weight of 479.92 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
PubChem CID59240797
Molecular FormulaC25H15ClFNO4S
Molecular Weight479.92 g/mol
Exact Mass479.04
IUPAC Name3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
SMILESO=c1oc2c(c(O)c1Sc1cccc(Cl)c1)c(=O)n(Cc1ccc(F)cc1)c1ccccc21
InChIInChI=1S/C25H15ClFNO4S/c26-15-4-3-5-17(12-15)33-23-21(29)20-22(32-25(23)31)18-6-1-2-7-19(18)28(24(20)30)13-14-8-10-16(27)11-9-14/h1-12,29H,13H2
InChIKeyHTNWHBGFQBVVLU-UHFFFAOYSA-N
XLogP5.81
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.92
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione (CID 59240797) is 3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione is O=c1oc2c(c(O)c1Sc1cccc(Cl)c1)c(=O)n(Cc1ccc(F)cc1)c1ccccc21.
What is the InChIKey of 3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is HTNWHBGFQBVVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClFNO4S/c26-15-4-3-5-17(12-15)33-23-21(29)20-22(32-25(23)31)18-6-1-2-7-19(18)28(24(20)30)13-14-8-10-16(27)11-9-14/h1-12,29H,13H2.
What are the key properties of 3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 479.92 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59240797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).